MDAnalysis / MDAKitsLinks
The MDAnalysis Toolkits Registry
☆18Updated this week
Alternatives and similar repositories for MDAKits
Users that are interested in MDAKits are comparing it to the libraries listed below
Sorting:
- Package for consistent reporting of relative free energy results☆39Updated last week
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 3 months ago
- ☆39Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆52Updated 2 weeks ago
- User Guide for MDAnalysis☆27Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Physical validation of molecular simulations☆57Updated 3 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 3 months ago
- Robust Equilibration Detection☆25Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 10 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆30Updated 2 weeks ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆44Updated 3 years ago
- Useful Collective Variables for OpenMM☆14Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 4 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 10 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆23Updated 3 weeks ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆77Updated this week
- ☆31Updated last year
- ☆65Updated 2 months ago
- ☆30Updated 2 months ago